Materials Data on K4UC2O11 by Materials Project

Abstract

K4UC2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids and corners with four equivalent UO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.14 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.45 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one U, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K, one U, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to three K and one U atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four K atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one U, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K, one U, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K, one U, and one C atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three K, one U, and one O atom.